3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H12BrN7S — CID 2816479

IUPAC3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIInChI=1S/C17H12BrN7S/c18-12-7-5-11(6-8-12)14-10-26-17-21-20-16(25(17)22-14)9-24-15-4-2-1-3-13(15)19-23-24/h1-8H,9-10H2
InChIKeyMJEROSPUHAPWRQ-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.19
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2816479) has the molecular formula C17H12BrN7S and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2816479
Molecular FormulaC17H12BrN7S
Molecular Weight426.30 g/mol
Exact Mass425.01
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIInChI=1S/C17H12BrN7S/c18-12-7-5-11(6-8-12)14-10-26-17-21-20-16(25(17)22-14)9-24-15-4-2-1-3-13(15)19-23-24/h1-8H,9-10H2
InChIKeyMJEROSPUHAPWRQ-UHFFFAOYSA-N
XLogP3.19
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2816479) is 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MJEROSPUHAPWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN7S/c18-12-7-5-11(6-8-12)14-10-26-17-21-20-16(25(17)22-14)9-24-15-4-2-1-3-13(15)19-23-24/h1-8H,9-10H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 426.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2816479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).